NP-MRD: Showing NP-Card for Aldosterone (NP0000934)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2021-10-07 20:38:58 UTC

NP-MRD ID

NP0000934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aldosterone

Description

Aldosterone is a steroid hormone produced by the adrenal cortex in the adrenal gland to regulate sodium and potassium balance in the blood. Specifically it regulates electrolyte and water balance by increasing the renal retention of sodium and the excretion of potassium. It is synthesized from cholesterol by aldosterone synthase, which is absent in other sections of the adrenal gland. It is the sole endogenous member of the class of mineralocorticoids. Aldosterone increases the permeability of the apical (luminal) membrane of the kidney's collecting ducts to potassium and sodium and activates their basolateral Na+/K+ pumps, stimulating ATP hydrolysis, reabsorbing sodium (Na+) ions and water into the blood, and excreting potassium (K+) ions into the urine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303182019222D          

 29 32  0  0  0  0            999 V2000
10001.434410000.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.721010001.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.296010000.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2980 9999.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1608 9997.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0097 9998.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.7210 9999.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.4344 9998.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.0102 9999.2971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.2957 9998.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2957 9998.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0102 9997.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7247 9998.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7247 9998.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.721710000.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.007210000.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5863 9999.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8718 9998.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8718 9998.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5863 9997.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.436210000.1292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.4362 9999.3042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.2208 9999.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7057 9999.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.223210001.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.220910000.3842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.509810001.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.938810001.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.652110001.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19  5  2  0  0  0  0
 16  9  1  0  0  0  0
  9  6  1  6  0  0  0
 14  7  1  1  0  0  0
 20 11  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 17 10  1  0  0  0  0
 10  4  1  1  0  0  0
 26 25  1  1  0  0  0
 26 21  1  0  0  0  0
 26 24  1  0  0  0  0
 25 28  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 22  8  1  6  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
 21  1  1  1  0  0  0
M  END

HMDB0000037
     RDKit          3D
Aldosterone
 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.0254   -1.2612   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -0.3284    0.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9273   -0.7041    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -0.6214    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    0.7815    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8512    1.2591    2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    1.5757    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    1.0829    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    1.9152   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    1.0966   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916    0.0286   -1.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9514   -0.2525    0.3471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2111   -1.3587    1.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2270   -2.5656    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -0.8443    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -0.5147   -0.0712 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0476   -1.7390   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -1.7898   -2.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    0.2837    0.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2696   -0.4641    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -1.6350    0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722    0.2437    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    1.5852    0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    0.8079   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    0.8867   -1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    0.5146   -0.8032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3817   -1.5057   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -2.1827   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -0.7799   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524    0.0027    2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -1.7634    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -0.9760    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -1.2378    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155    2.5996    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    2.6737   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.5005   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    1.7867   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    0.6444   -2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -0.8738   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    0.6832    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -1.5038    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -2.5782   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    0.0066    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -1.7242    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -2.6957   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    1.1809    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    0.1428    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -0.2501   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    2.1812    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904    0.1788   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    1.8345   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.3250   -2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    1.9633   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    1.3848   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
  8  2  1  0
 26 11  1  0
 12  2  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  6
 12 40  1  1
 13 41  1  1
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 19 46  1  1
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  1
M  END


  Mrv1652303182019222D          

 29 32  0  0  0  0            999 V2000
10001.434410000.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.721010001.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.296010000.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2980 9999.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1608 9997.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0097 9998.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.7210 9999.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.4344 9998.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.0102 9999.2971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.2957 9998.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2957 9998.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0102 9997.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7247 9998.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7247 9998.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.721710000.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.007210000.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5863 9999.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8718 9998.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8718 9998.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5863 9997.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.436210000.1292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.4362 9999.3042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.2208 9999.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7057 9999.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.223210001.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.220910000.3842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.509810001.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.938810001.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.652110001.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19  5  2  0  0  0  0
 16  9  1  0  0  0  0
  9  6  1  6  0  0  0
 14  7  1  1  0  0  0
 20 11  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 17 10  1  0  0  0  0
 10  4  1  1  0  0  0
 26 25  1  1  0  0  0
 26 21  1  0  0  0  0
 26 24  1  0  0  0  0
 25 28  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 22  8  1  6  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
 21  1  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0000934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

> <INCHI_KEY>
PQSUYGKTWSAVDQ-ZVIOFETBSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.444

> <EXACT_MASS>
360.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.82254937338408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.0556679043333337

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.908897015931615

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.819593245483667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8521769120155946

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
96.79179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000037
     RDKit          3D
Aldosterone
 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.0254   -1.2612   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -0.3284    0.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9273   -0.7041    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -0.6214    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    0.7815    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8512    1.2591    2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    1.5757    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    1.0829    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    1.9152   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    1.0966   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916    0.0286   -1.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9514   -0.2525    0.3471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2111   -1.3587    1.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2270   -2.5656    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -0.8443    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -0.5147   -0.0712 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0476   -1.7390   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -1.7898   -2.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    0.2837    0.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2696   -0.4641    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -1.6350    0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722    0.2437    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    1.5852    0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    0.8079   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    0.8867   -1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    0.5146   -0.8032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3817   -1.5057   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -2.1827   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -0.7799   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524    0.0027    2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -1.7634    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -0.9760    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -1.2378    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155    2.5996    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    2.6737   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.5005   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    1.7867   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    0.6444   -2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -0.8738   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    0.6832    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -1.5038    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -2.5782   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    0.0066    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -1.7242    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -2.6957   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    1.1809    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    0.1428    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -0.2501   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    2.1812    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904    0.1788   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    1.8345   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.3250   -2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    1.9633   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    1.3848   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
  8  2  1  0
 26 11  1  0
 12  2  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  6
 12 40  1  1
 13 41  1  1
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 19 46  1  1
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  1
M  END

HEADER    PROTEIN                                 18-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-20         0                                  
HETATM    1  C   UNK     0    8669.3448668.449   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8668.0138669.223   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8665.3538667.683   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8665.3568666.125   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8661.3678662.265   0.000  0.00  0.00           O+0
HETATM    6  H   UNK     0    8666.6858663.823   0.000  0.00  0.00           H+0
HETATM    7  H   UNK     0    8668.0138666.125   0.000  0.00  0.00           H+0
HETATM    8  H   UNK     0    8669.3448663.823   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0    8666.6868665.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.3528664.585   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.3528663.044   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8666.6868662.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8668.0198663.044   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8668.0198664.585   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8668.0148667.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8666.6808666.908   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8664.0288665.352   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8662.6948664.582   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8662.6948663.041   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8664.0288662.272   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8669.3488666.908   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8669.3488665.368   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8670.8128664.892   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8671.7178666.138   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8670.8178668.924   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8670.8128667.384   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8669.4858669.698   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0    8672.1528669.690   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0    8673.4848668.916   0.000  0.00  0.00           O+0
CONECT    1    2   21                                                       
CONECT    2    1                                                            
CONECT    3   16                                                            
CONECT    4   10                                                            
CONECT    5   19                                                            
CONECT    6    9                                                            
CONECT    7   14                                                            
CONECT    8   22                                                            
CONECT    9   14   16    6   10                                             
CONECT   10    9   11   17    4                                             
CONECT   11   12   20   10                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13    7   22                                             
CONECT   15   16   21                                                       
CONECT   16   15    3    9                                                  
CONECT   17   18   10                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20    5                                                  
CONECT   20   19   11                                                       
CONECT   21   22   26   15    1                                             
CONECT   22   21   23    8   14                                             
CONECT   23   22   24                                                       
CONECT   24   23   26                                                       
CONECT   25   26   28   27                                                  
CONECT   26   25   21   24                                                  
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0000037
HETATM    1  C1  UNL     1      -3.025  -1.261  -0.656  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.435  -0.328   0.343  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.927  -0.704   1.721  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.460  -0.621   1.755  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.837   0.781   1.513  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.851   1.259   2.056  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.981   1.576   0.621  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.896   1.083   0.090  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.057   1.915  -0.789  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.202   1.097  -1.718  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.392   0.029  -1.053  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.951  -0.253   0.347  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.211  -1.359   1.000  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.227  -2.566   0.367  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.214  -0.844   1.258  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.844  -0.515  -0.071  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.048  -1.739  -0.850  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.242  -1.790  -2.055  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.101   0.284   0.032  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.270  -0.464   0.476  1.00  0.00           C  
HETATM   21  O4  UNL     1       4.201  -1.635   0.734  1.00  0.00           O  
HETATM   22  C18 UNL     1       5.572   0.244   0.611  1.00  0.00           C  
HETATM   23  O5  UNL     1       5.471   1.585   0.273  1.00  0.00           O  
HETATM   24  C19 UNL     1       3.241   0.808  -1.399  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.815   0.887  -1.951  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.986   0.515  -0.803  1.00  0.00           C  
HETATM   27  H1  UNL     1      -2.382  -1.506  -1.510  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.401  -2.183  -0.133  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.959  -0.780  -1.061  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.552   0.003   2.492  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.690  -1.763   1.951  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.765  -0.976   2.760  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.854  -1.238   0.942  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.316   2.600   0.436  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.470   2.674  -0.230  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.751   2.501  -1.429  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.572   1.787  -2.320  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.920   0.644  -2.466  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.451  -0.874  -1.689  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.685   0.683   0.931  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.642  -1.504   2.019  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.450  -2.578  -0.574  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.165   0.007   1.945  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.766  -1.724   1.678  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.029  -2.696  -0.338  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.880   1.181   0.677  1.00  0.00           H  
HETATM   47  H21 UNL     1       6.001   0.143   1.626  1.00  0.00           H  
HETATM   48  H22 UNL     1       6.305  -0.250  -0.084  1.00  0.00           H  
HETATM   49  H23 UNL     1       5.403   2.181   1.065  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.890   0.179  -2.011  1.00  0.00           H  
HETATM   51  H25 UNL     1       3.668   1.835  -1.333  1.00  0.00           H  
HETATM   52  H26 UNL     1       1.688   0.325  -2.875  1.00  0.00           H  
HETATM   53  H27 UNL     1       1.595   1.963  -2.215  1.00  0.00           H  
HETATM   54  H28 UNL     1       0.917   1.385  -0.103  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    8   12
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6    6    7
CONECT    7    8    8   34
CONECT    8    9
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   26   39
CONECT   12   13   40
CONECT   13   14   15   41
CONECT   14   42
CONECT   15   16   43   44
CONECT   16   17   19   26
CONECT   17   18   18   45
CONECT   19   20   24   46
CONECT   20   21   21   22
CONECT   22   23   47   48
CONECT   23   49
CONECT   24   25   50   51
CONECT   25   26   52   53
CONECT   26   54
END

HMDB0000037
     RDKit          3D
Aldosterone
 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.0254   -1.2612   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -0.3284    0.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9273   -0.7041    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -0.6214    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    0.7815    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8512    1.2591    2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    1.5757    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    1.0829    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    1.9152   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    1.0966   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916    0.0286   -1.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9514   -0.2525    0.3471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2111   -1.3587    1.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2270   -2.5656    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -0.8443    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -0.5147   -0.0712 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0476   -1.7390   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -1.7898   -2.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    0.2837    0.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2696   -0.4641    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -1.6350    0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722    0.2437    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    1.5852    0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    0.8079   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    0.8867   -1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    0.5146   -0.8032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3817   -1.5057   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -2.1827   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -0.7799   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524    0.0027    2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -1.7634    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -0.9760    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -1.2378    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155    2.5996    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    2.6737   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.5005   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    1.7867   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    0.6444   -2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -0.8738   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    0.6832    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -1.5038    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -2.5782   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    0.0066    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -1.7242    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -2.6957   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    1.1809    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    0.1428    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -0.2501   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    2.1812    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904    0.1788   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    1.8345   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.3250   -2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    1.9633   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    1.3848   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
  8  2  1  0
 26 11  1  0
 12  2  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  6
 12 40  1  1
 13 41  1  1
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 19 46  1  1
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(+)-Aldosterone	ChEBI
(11beta)-11,21-Dihydroxy-3,20-dioxopregn-4-en-18-al	ChEBI
11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al	ChEBI
(11b)-11,21-Dihydroxy-3,20-dioxopregn-4-en-18-al	Generator
(11Β)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al	Generator
11b,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al	Generator
11Β,21-dihydroxy-3,20-dioxo-4-pregnen-18-al	Generator
Aldosterone, (+-)-isomer	HMDB
Aldosterone, (11 beta,17 alpha)-isomer	HMDB
11beta,21-Dihydroxy-3,20-diketo-4-pregnen-18-al	HMDB
11beta,21-Dihydroxy-3,20-diketopregn-4-ene-18-al	HMDB
11beta,21-Dihydroxypregn-4-ene-3,18,20-trione	HMDB
11Β,21-dihydroxy-3,20-diketo-4-pregnen-18-al	HMDB
11Β,21-dihydroxy-3,20-diketopregn-4-ene-18-al	HMDB
11Β,21-dihydroxypregn-4-ene-3,18,20-trione	HMDB
18-Formyl-11beta,21-dihydroxy-4-pregnene-3,20-dione	HMDB
18-Formyl-11β,21-dihydroxy-4-pregnene-3,20-dione	HMDB
18-Oxocorticosterone	HMDB
Aldosterone	HMDB

Chemical Formula

C₂₁H₂₈O₅

Average Mass

360.4440 Da

Monoisotopic Mass

360.19367 Da

IUPAC Name

(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde

Traditional Name

(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde

CAS Registry Number

52-39-1

SMILES

C[C@]12CCC(=O)C=C1CCC1C3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)C21)C=O

InChI Identifier

InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14?,15?,16-,17+,19?,20+,21-/m1/s1

InChI Key

PQSUYGKTWSAVDQ-SRPWZAMTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Homo sapiens	LOTUS Database	35616633
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Mus musculus	LOTUS Database	35616633
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
20-oxosteroid
Pregnane-skeleton
18-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
11-beta-hydroxysteroid
11-hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Cyclic ketone
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:27584 )
11beta-hydroxy steroid (CHEBI:27584 )
20-oxo steroid (CHEBI:27584 )
mineralocorticoid (CHEBI:27584 )
21-hydroxy steroid (CHEBI:27584 )
C21-steroid hormone (CHEBI:27584 )
18-oxo steroid (CHEBI:27584 )
Pregnane and derivatives [Fig] (C01780 )
Mineralocorticoids (C01780 )
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030026 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	166.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.051 mg/mL at 37 °C	Not Available
LogP	1.08	Hansch CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995).

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	1.54	ALOGPS
logP	1.06	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.79 m³·mol⁻¹	ChemAxon
Polarizability	38.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0000037

DrugBank ID

DB04630

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021883

KNApSAcK ID

Not Available

Chemspider ID

5633

KEGG Compound ID

C01780

BioCyc ID

ALDOSTERONE

BiGG ID

Not Available

Wikipedia Link

Aldosterone

METLIN ID

Not Available

PubChem Compound

5839

PDB ID

Not Available

ChEBI ID

27584

Good Scents ID

Not Available

References

General References

Funder JW: The nongenomic actions of aldosterone. Endocr Rev. 2005 May;26(3):313-21. Epub 2005 Apr 6. [PubMed:15814845 ]
Shima H, Kawanaka H, Yabumoto Y, Okamoto E, Ikoma F: A case of 17 alpha-hydroxylase deficiency with chromosomal karyotype 46,XY and high plasma aldosterone concentration. Int Urol Nephrol. 1991;23(6):611-8. [PubMed:1769794 ]
Rosendahl W, Konig M, Haack D, Vecsei P, Lewicka S: [Variability of corticosterone methyl oxidase (type II) deficiency. Presentation of three case reports]. Klin Padiatr. 1993 May-Jun;205(3):180-4. [PubMed:8350592 ]
Christ M, Zange J, Janson CP, Muller K, Kuklinski P, Schmidt BM, Tillmann HC, Gerzer R, Wehling M: Hypoxia modulates rapid effects of aldosterone on oxidative metabolism in human calf muscle. J Endocrinol Invest. 2001 Sep;24(8):587-97. [PubMed:11686541 ]
Lijnen P, Petrov V: Induction of cardiac fibrosis by aldosterone. J Mol Cell Cardiol. 2000 Jun;32(6):865-79. [PubMed:10888242 ]
du Cheyron D, Lesage A, Daubin C, Ramakers M, Charbonneau P: Hyperreninemic hypoaldosteronism: a possible etiological factor of septic shock-induced acute renal failure. Intensive Care Med. 2003 Oct;29(10):1703-9. Epub 2003 Aug 28. [PubMed:14551679 ]
Laskowska M, Leszczynska-Gorzelak B, Laskowska K, Oleszczuk J: Evaluation of the renin-angiotensin-aldosterone system in pregnancy complicated by preeclampsia with and without intrauterine growth retardation. Ann Univ Mariae Curie Sklodowska Med. 2004;59(2):451-6. [PubMed:16146128 ]
Few JD, Chaudry S, James VH: The direct determination of aldosterone in human saliva. J Steroid Biochem. 1984 Jul;21(1):87-92. [PubMed:6748658 ]
Cicoira M, Zanolla L, Franceschini L, Rossi A, Golia G, Zeni P, Caruso B, Zardini P: Relation of aldosterone "escape" despite angiotensin-converting enzyme inhibitor administration to impaired exercise capacity in chronic congestive heart failure secondary to ischemic or idiopathic dilated cardiomyopathy. Am J Cardiol. 2002 Feb 15;89(4):403-7. [PubMed:11835920 ]
Goodfriend TL, Kelley DE, Goodpaster BH, Winters SJ: Visceral obesity and insulin resistance are associated with plasma aldosterone levels in women. Obes Res. 1999 Jul;7(4):355-62. [PubMed:10440591 ]
Lewicka S, Vecsei P, Bige K, Fisher T, Winter J, Abdelhamid S, Heinrich U, Bokkenheuser VD: Urinary excretion of aldosterone metabolite Kelly-M1 in patients with adrenal dysfunction. J Steroid Biochem. 1988 Mar;29(3):333-9. [PubMed:3258645 ]
Heindl S, Holzschneider J, Hinz A, Sayk F, Fehm HL, Dodt C: Acute effects of aldosterone on the autonomic nervous system and the baroreflex function in healthy humans. J Neuroendocrinol. 2006 Feb;18(2):115-21. [PubMed:16420280 ]
Engeli S, Bohnke J, Gorzelniak K, Janke J, Schling P, Bader M, Luft FC, Sharma AM: Weight loss and the renin-angiotensin-aldosterone system. Hypertension. 2005 Mar;45(3):356-62. Epub 2005 Jan 3. [PubMed:15630041 ]
Velazquez H, Perazella MA, Wright FS, Ellison DH: Renal mechanism of trimethoprim-induced hyperkalemia. Ann Intern Med. 1993 Aug 15;119(4):296-301. [PubMed:8328738 ]
Touger L, Joseph M, Hasan KS: Hypertension in a patient with aldosterone deficiency. Endocr Pract. 2005 Mar-Apr;11(2):104-7. [PubMed:15901525 ]
Summa V, Camargo SM, Bauch C, Zecevic M, Verrey F: Isoform specificity of human Na(+), K(+)-ATPase localization and aldosterone regulation in mouse kidney cells. J Physiol. 2004 Mar 1;555(Pt 2):355-64. Epub 2003 Dec 23. [PubMed:14694143 ]
Fox CS, Larson MG, Hwang SJ, Leip EP, Rifai N, Levy D, Benjamin EJ, Murabito JM, Meigs JB, Vasan RS: Cross-sectional relations of serum aldosterone and urine sodium excretion to urinary albumin excretion in a community-based sample. Kidney Int. 2006 Jun;69(11):2064-9. [PubMed:16572107 ]
Badalian SS, Mikhailov AV: [Characteristics of the renin-aldosterone system of the fetoplacental complex in fetal erythroblastosis]. Akush Ginekol (Mosk). 1990 May;(5):55-8. [PubMed:2118736 ]
Tanemoto M, Abe T, Obara N, Abe M, Satoh F, Ito S: Successful treatment of severe hypertension with the combination of angiotensin converting enzyme inhibitor and angiotensin II receptor blocker. Hypertens Res. 2003 Oct;26(10):863-8. [PubMed:14621191 ]
Pitt B, Stier CT Jr, Rajagopalan S: Mineralocorticoid receptor blockade: new insights into the mechanism of action in patients with cardiovascular disease. J Renin Angiotensin Aldosterone Syst. 2003 Sep;4(3):164-8. [PubMed:14608520 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing NP-Card for Aldosterone (NP0000934)

MOL for NP0000934 (Aldosterone)

3D MOL for NP0000934 (Aldosterone)

3D SDF for NP0000934 (Aldosterone)

3D-SDF for NP0000934 (Aldosterone)

PDB for NP0000934 (Aldosterone)

3D PDB for NP0000934 (Aldosterone)

SMILES for NP0000934 (Aldosterone)

INCHI for NP0000934 (Aldosterone)

Structure for NP0000934 (Aldosterone)

3D Structure for NP0000934 (Aldosterone)